Zr6Al6ZnPt5
High-Entropy Materials HEAMP-ID: mp-3292598 · Space group: P-6 (#174)
Basic Information
Formula
Zr6Al6ZnPt5
MP-ID
mp-3292598
Elements
4
Sites
18
Density
9.1255
g/cm³
Volume
318.46
ų
Cell a
6.7683
Å
Cell b
6.7684
Å
Cell c
8.0271
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.02 | 8.0271 | 17.8 | (0,0,0,1) |
| 15.12 | 5.8616 | 6.0 | (1,-1,0,0) |
| 15.12 | 5.8615 | 6.0 | (0,1,-1,0) |
| 15.12 | 5.8615 | 6.0 | (1,0,-1,0) |
| 18.75 | 4.7338 | 4.6 | (0,1,-1,-1) |
| 18.75 | 4.7338 | 4.6 | (1,-1,0,-1) |
| 18.75 | 4.7338 | 4.6 | (1,-1,0,1) |
| 18.75 | 4.7338 | 4.6 | (1,0,-1,-1) |
| 18.75 | 4.7338 | 4.6 | (0,1,-1,1) |
| 18.75 | 4.7338 | 4.6 | (1,0,-1,1) |
| 22.15 | 4.0135 | 4.0 | (0,0,0,2) |
| 26.34 | 3.3842 | 85.2 | (1,-2,1,0) |
| 26.34 | 3.3842 | 85.2 | (2,-1,-1,0) |
| 26.34 | 3.3842 | 85.2 | (1,1,-2,0) |
| 26.92 | 3.3116 | 35.7 | (0,1,-1,-2) |
| 26.92 | 3.3116 | 71.5 | (1,0,-1,-2) |
| 26.92 | 3.3116 | 35.8 | (1,-1,0,2) |
| 26.92 | 3.3116 | 35.8 | (0,1,-1,2) |
| 26.92 | 3.3116 | 35.7 | (1,0,-1,2) |
| 28.63 | 3.1184 | 1.5 | (1,-2,1,1) |
| 28.63 | 3.1184 | 1.5 | (1,-2,1,-1) |
| 28.63 | 3.1184 | 1.5 | (2,-1,-1,-1) |
| 28.63 | 3.1184 | 1.5 | (1,1,-2,-1) |
| 28.63 | 3.1184 | 1.5 | (2,-1,-1,1) |
Energy Properties
Formation Energy/atom
-1.06564
eV/atom
Energy/atom
-25.69011
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.6901
eV/atom
Volume/atom
17.69
ų
c/a Ratio
1.1860
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2488
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3825
J/mol·K
Ω Parameter
0.2792
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.409%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3767
smaller = more stable mixing
VEC
5.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-60.457
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9008
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292598
Reference Citation
The crystal structure and related material properties of Zr6Al6ZnPt5 were obtained from the Materials Project database (MP-ID: mp-3292598, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Zr6Al6ZnPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76830694
_cell_length_b 6.76834913
_cell_length_c 8.02705074
_cell_angle_alpha 90.00011264
_cell_angle_beta 90.00027338
_cell_angle_gamma 120.00031047
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6Al6ZnPt5
_chemical_formula_sum 'Zr6 Al6 Zn1 Pt5'
_cell_volume 318.45500580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.99842456 0.58369655 0.75394234 1.0
Zr Zr1 1 0.99862962 0.58379171 0.24605005 1.0
Zr Zr2 1 0.58516142 0.00136985 0.24605094 1.0
Zr Zr3 1 0.58527602 0.00157774 0.75394395 1.0
Zr Zr4 1 0.41620545 0.41483661 0.24605009 1.0
Zr Zr5 1 0.41630083 0.41472458 0.75394528 1.0
Al Al6 1 0.99615423 0.24438301 0.49996897 1.0
Al Al7 1 0.75306998 0.75344328 0.99997482 1.0
Al Al8 1 0.00037281 0.24692263 0.99997406 1.0
Al Al9 1 0.24822622 0.00384379 0.49996727 1.0
Al Al10 1 0.24655870 0.99963511 0.99997582 1.0
Al Al11 1 0.75562119 0.75177528 0.49996805 1.0
Zn Zn12 1 0.33333085 0.66666880 0.50023379 1.0
Pt Pt13 1 0.66666777 0.33333279 0.49999559 1.0
Pt Pt14 1 0.66666434 0.33333368 0.00021596 1.0
Pt Pt15 1 0.99999986 0.99999895 0.24975083 1.0
Pt Pt16 1 0.00000001 0.99999922 0.75021523 1.0
Pt Pt17 1 0.33333612 0.66666640 0.99977996 1.0
